(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C29H30FN3O5 — CID 166138744

About (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 166138744) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• PubChem CID: 166138744
• Molecular Formula: C29H30FN3O5
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1C2CCC1(CO)CC2
• InChI: InChI=1S/C29H30FN3O5/c1-3-29(37)21-9-24-25-19(11-32(24)26(35)20(21)13-38-27(29)36)18(17-8-15(2)22(30)10-23(17)31-25)12-33-16-4-6-28(33,14-34)7-5-16/h8-10,16,34,37H,3-7,11-14H2,1-2H3/t16?,28?,29-/m0/s1
• InChIKey: CVCVTROMVVAEQA-BKCIKAJISA-N
• XLogP: 3.02
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 166138744) is (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1C2CCC1(CO)CC2.

What is the InChIKey of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The InChIKey is CVCVTROMVVAEQA-BKCIKAJISA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-3-29(37)21-9-24-25-19(11-32(24)26(35)20(21)13-38-27(29)36)18(17-8-15(2)22(30)10-23(17)31-25)12-33-16-4-6-28(33,14-34)7-5-16/h8-10,16,34,37H,3-7,11-14H2,1-2H3/t16?,28?,29-/m0/s1.

What are the key properties of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 519.57 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 166138744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).